CAS 1887197-42-3

1 2D Structure

CAS 1887197-42-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

oxalic acid;N-[[(2S,3S)-2-phenylmethoxypentan-3-yl]amino]formamide

2.1.2 InChI

InChI=1S/C13H20N2O2.C2H2O4/c1-3-13(15-14-10-16)11(2)17-9-12-7-5-4-6-8-12;3-1(4)2(5)6/h4-8,10-11,13,15H,3,9H2,1-2H3,(H,14,16);(H,3,4)(H,5,6)/t11-,13-;/m0./s1

2.1.3 InChI Key

NHBNQZOZYCCDJW-JZKFLRDJSA-N

2.1.4 Canonical SMILES

CCC(C(C)OCC1=CC=CC=C1)NNC=O.C(=O)(C(=O)O)O

2.1.5 Isomeric SMILES

CC[C@@H]([C@H](C)OCC1=CC=CC=C1)NNC=O.C(=O)(C(=O)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1887197-42-3

2. Oxalic Acid;n-[[(2s,3s)-2-phenylmethoxypentan-3-yl]amino]formamide

3. N'-((2s,3s)-2-(benzyloxy)pentan-3-yl)formohydrazideoxalate

4. Mfcd29044917

5. Akos025404750

6. Ds-8735

7. C73615

8. A912519

2.3 Create Date

2015-11-10

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₂₂N₂O₆
Molecular Weight	326.34 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	8
Exact Mass	326.14778643 g/mol
Monoisotopic Mass	326.14778643 g/mol
Topological Polar Surface Area	125 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	277
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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